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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1200934
CHEMBL1200934
Compound Name NORGESTIMATE
ChEMBL Synonyms NORGESTIMATE | ORF 10131 | RWJ 10131 | DEXNORGESTREL ACETIME
Max Phase 4 (Approved)
Trade Names
Molecular Formula C23H31NO3

Additional synonyms for CHEMBL1200934 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC[C@]12CC[C@H]3[C@@H](CCC4=C\C(=N\O)\CC[C@H]34)[C@@H]1CC[C@ ...
Download SMILES
Standard InChI InChI=1S/C23H31NO3/c1-4-22-12-10-19-18-9-7-17(24-26)14-16(18 ...
Download InChI
Standard InChI Key KIQQMECNKUGGKA-NMYWJIRASA-N

Sources

  • Orange Book
  • PubChem BioAssays
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1200934

Molecule Features

CHEMBL1200934 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:Y Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Progesterone receptor agonist Progesterone receptor DailyMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
HIV InfectionsD015658EFO:0000764HIV infection1ClinicalTrials
InfectionD007239EFO:0000544infection1ClinicalTrials
Cystic FibrosisD003550Orphanet:586Cystic fibrosis1ClinicalTrials
Hepatitis CD006526EFO:0003047hepatitis C infection1ClinicalTrials
Neural Tube DefectsD009436Orphanet:3388Neural tube defect3ClinicalTrials
OsteoporosisD010024EFO:0003882osteoporosis2ClinicalTrials
Hepatitis C, ChronicD019698EFO:0004220Chronic Hepatitis C infection1ClinicalTrials

Clinical Data

ClinicalTrials.gov NORGESTIMATE
The Cochrane Collaboration NORGESTIMATE

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL1200934. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL3456 Progesterone receptor Oryctolagus cuniculus 1.000
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 1.000
CHEMBL3056 Androgen Receptor Mus musculus 1.000
CHEMBL208 Progesterone receptor Homo sapiens 0.998
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.998
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 0.998
CHEMBL3368 Glucocorticoid receptor Rattus norvegicus 0.995
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 0.990
CHEMBL3795 Melanocortin receptor 1 Homo sapiens 0.988
CHEMBL1871 Androgen Receptor Homo sapiens 0.981
CHEMBL2034 Glucocorticoid receptor Homo sapiens 0.956
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 0.796
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.650
CHEMBL4027 Neurokinin 1 receptor Rattus norvegicus 0.575



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL3456 Progesterone receptor Oryctolagus cuniculus 1.000
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 1.000
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 1.000
CHEMBL1697668 Solute carrier organic anion transporter family member 1B1 Homo sapiens 0.999
CHEMBL208 Progesterone receptor Homo sapiens 0.997
CHEMBL3368 Glucocorticoid receptor Rattus norvegicus 0.997
CHEMBL1743121 Solute carrier organic anion transporter family member 1B3 Homo sapiens 0.985
CHEMBL3056 Androgen Receptor Mus musculus 0.968
CHEMBL4218 Alpha trans-inducing protein (VP16) Herpes simplex virus (type 1 / strain 17) 0.967
CHEMBL3491 Cytochrome P450 2J2 Homo sapiens 0.948
CHEMBL2034 Glucocorticoid receptor Homo sapiens 0.945
CHEMBL1871 Androgen Receptor Homo sapiens 0.939
CHEMBL1743122 Solute carrier family 22 member 2 Homo sapiens 0.912
CHEMBL4573 Metabotropic glutamate receptor 6 Homo sapiens 0.891
CHEMBL4729 Cytochrome P450 2B6 Homo sapiens 0.833
CHEMBL4027 Neurokinin 1 receptor Rattus norvegicus 0.456
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.331
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 0.324
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.292

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
369.5 369.2304 4.71 2 58.89 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.21 - 5.13 5.13 0 27 0.33

Structural Alerts

There are 11 structural alerts for CHEMBL1200934. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KIQQMECNKUGGKA-NMYWJIRASA-N
DailyMed norgestimate
PubChem SID: 144206364 SID: 170464733 SID: 50125945
Wikipedia Norgestimate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1200934



ACToR 35189-28-7
ChEBI 50815
ChemicalBook CB2110884
DrugBank DB00957
DrugCentral 1968
eMolecules 2726147
EPA CompTox Dashboard DTXSID1046922
FDA SRS C291HFX4DY
Guide to Pharmacology 7091
Human Metabolome Database HMDB0015092
MolPort MolPort-003-849-622
Nikkaji J968.604E J968.609F J76.211C
PharmGKB PA164744346
PubChem 6540478
PubChem: Drugs of the Future 12013307
PubChem: Thomson Pharma 14877333 14828760
SureChEMBL SCHEMBL38317
ZINC ZINC000003938695

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/KIQQMECNKUGGKA-NMYWJIRASA-N spacer
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